(1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene

C24H31NO2 — CID 10713899

IUPAC(1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@H]3[C@H](c4ccccc4)[C@@H]4C=C[C@]13O4)C2(C)C
InChIInChI=1S/C24H31NO2/c1-15-9-10-17-20(13-15)26-22-24-12-11-19(27-24)21(16-7-5-4-6-8-16)18(24)14-25(22)23(17,2)3/h4-8,11-12,15,17-22H,9-10,13-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22+,24-/m1/s1
InChIKeyMVIDHEYKRMKALR-SLDZGREFSA-N
MW365.52 g/mol
LogP4.35
Rot. Bonds1

About (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene

(1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene (PubChem CID 10713899) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene.

Molecular Properties

Compound Name(1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
PubChem CID10713899
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@H]3[C@H](c4ccccc4)[C@@H]4C=C[C@]13O4)C2(C)C
InChIInChI=1S/C24H31NO2/c1-15-9-10-17-20(13-15)26-22-24-12-11-19(27-24)21(16-7-5-4-6-8-16)18(24)14-25(22)23(17,2)3/h4-8,11-12,15,17-22H,9-10,13-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22+,24-/m1/s1
InChIKeyMVIDHEYKRMKALR-SLDZGREFSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The IUPAC name of (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene (CID 10713899) is (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene.
What is the SMILES notation for (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The canonical SMILES for (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@H]3[C@H](c4ccccc4)[C@@H]4C=C[C@]13O4)C2(C)C.
What is the InChIKey of (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The InChIKey is MVIDHEYKRMKALR-SLDZGREFSA-N. The full InChI is InChI=1S/C24H31NO2/c1-15-9-10-17-20(13-15)26-22-24-12-11-19(27-24)21(16-7-5-4-6-8-16)18(24)14-25(22)23(17,2)3/h4-8,11-12,15,17-22H,9-10,13-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22+,24-/m1/s1.
What are the key properties of (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
(1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene has a molecular weight of 365.52 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,9S,13R,14R,15S)-6,10,10-trimethyl-14-phenyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene is sourced from PubChem (CID 10713899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).